Molecular docking analysis of fluoroquinolones and other natural and synthetic compounds with the HCV NS3 helicase

• Published in: Bioinformation Vol. 18; no. 3; pp. 147 - 154
• Main Authors: Ul Haq, Ahtesham, Sheikh, Alisalman, Naeem, Sadaf, Abidi, Syed Hani
• Format: Journal Article
• Language: English
• Published: Singapore Biomedical Informatics 31-03-2022
• Subjects: Amino acids; DNA helicase; Fluoroquinolones; Molecular docking; HCV; NS3 helicase; antiviral activity; fluoroquinolones
• ISSN: 0973-2063; 0973-8894; 0973-2063
• DOI: 10.6026/97320630018147

It is of an interest to document the molecular docking analysis of fluoroquinolones and other natural and synthetic compounds with the HCV NS3 helicase. Data shows that three fluoroquinolones interacted with the NS3 helicase in the catalytic region, targeting some of the amino acids known to play a crucial role in NS3 helicase activity. Similarly, binding energy shows that the fluoroquinolones were comparable to the thiazolpiperazinyl derivatives, while superior to several of the synthetic and natural derivatives. The results show three fluoroquinolones to be potent helicase inhibitors that can be repurposed as supplemental therapy against HCV especially in cases non-responsive to DAAAs.